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CHEMSTAR-ZINC04016952

 MMsINC code: MMs01087803
Type: Neutral
Formula: C19H19F3N2O3S
SMILES:   S=C(N(C)c1ccc(cc1)C(O)(C(OCC)=O)C(F)(F)F)Nc1ccccc1
InChI:   InChI=1/C19H19F3N2O3S/c1-3-27-16(25)18(26,19(20,21)22)13-9-11-15(12-10-13)24(2)17(28)23-14-7-5-4-6-8-14/h4-12,26H,3H2,1-2H3,(H,23,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=165.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.432 g/mol  logS: -6.18903  SlogP: 4.5642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637034  Sterimol/B1: 2.17656  Sterimol/B2: 2.86062  Sterimol/B3: 4.53061
  Sterimol/B4: 7.71284  Sterimol/L: 18.5685 
 
 Surface and Volume Properties
  Accessible surface: 647.409  Positive charged surface: 358.855  Negative charged surface: 288.554  Volume: 352.625
  Hydrophobic surface: 435.317  Hydrophilic surface: 212.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.